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	hartrees
Energy at 0K	-225.100598
Energy at 298.15K	-225.106594
HF Energy	-224.598866
Nuclear repulsion energy	164.482545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3130	8.57
2	A₁	3083	2958	0.03
3	A₁	1692	1624	28.84
4	A₁	1501	1440	12.77
5	A₁	1395	1338	2.69
6	A₁	1261	1210	5.27
7	A₁	1039	997	7.95
8	A₁	953	914	9.30
9	A₂	1168	1120	0.00
10	A₂	813	780	0.00
11	A₂	544	522	0.00
12	B₁	3130	3004	0.29
13	B₁	1065	1022	18.30
14	B₁	792	760	14.58
15	B₁	371	356	48.32
16	B₂	3246	3114	7.40
17	B₂	1745	1674	0.62
18	B₂	1396	1339	12.69
19	B₂	1279	1227	4.34
20	B₂	1085	1041	34.02
21	B₂	973	934	63.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.233
N2	0.000	0.999	0.284
N3	0.000	-0.999	0.284
C4	0.000	0.740	-0.966
C5	0.000	-0.740	-0.966
H6	-0.900	0.000	1.861
H7	0.900	0.000	1.861
H8	0.000	1.491	-1.750
H9	0.000	-1.491	-1.750

	C1	N2	N3	C4	C5	H6	H7	H8	H9
C1		1.3772	1.3772	2.3202	2.3202	1.0980	1.0980	3.3345	3.3345
N2	1.3772		1.9973	1.2772	2.1417	2.0723	2.0723	2.0930	3.2149
N3	1.3772	1.9973		2.1417	1.2772	2.0723	2.0723	3.2149	2.0930
C4	2.3202	1.2772	2.1417		1.4799	3.0582	3.0582	1.0852	2.3643
C5	2.3202	2.1417	1.2772	1.4799		3.0582	3.0582	2.3643	1.0852
H6	1.0980	2.0723	2.0723	3.0582	3.0582		1.8009	4.0091	4.0091
H7	1.0980	2.0723	2.0723	3.0582	3.0582	1.8009		4.0091	4.0091
H8	3.3345	2.0930	3.2149	1.0852	2.3643	4.0091	4.0091		2.9814
H9	3.3345	3.2149	2.0930	2.3643	1.0852	4.0091	4.0091	2.9814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C4	121.832	C1	N3	C5	121.832
N2	C1	N3	92.959	N2	C1	H6	113.208
N2	C1	H7	113.208	N2	C4	C5	101.688
N2	C4	H8	124.540	N3	C1	H6	113.208
N3	C1	H7	113.208	N3	C5	C4	101.688
N3	C5	H9	124.540	C4	C5	H9	133.772
C5	C4	H8	133.772	H6	C1	H7	110.183

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)

using model chemistry: CCD/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H4N2 (2H-Imidazole)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₃H₄N₂ (2H-Imidazole)